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126348-51-4 | 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[1-(4-methoxyphenyl)-3-buten-1-yl]-1,3,5-tri-2-propyn-1-yl-
CAS No: 126348-51-4 Catalog No: AG000SPG MDL No:
Product Description
Catalog Number:
AG000SPG
Chemical Name:
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[1-(4-methoxyphenyl)-3-buten-1-yl]-1,3,5-tri-2-propyn-1-yl-
CAS Number:
126348-51-4
Molecular Formula:
C24H22N2O4
Molecular Weight:
402.4425
IUPAC Name:
5-[1-(4-methoxyphenyl)but-3-enyl]-1,3,5-tris(prop-2-ynyl)-1,3-diazinane-2,4,6-trione
InChI:
InChI=1S/C24H22N2O4/c1-6-10-20(18-11-13-19(30-5)14-12-18)24(15-7-2)21(27)25(16-8-3)23(29)26(17-9-4)22(24)28/h2-4,6,11-14,20H,1,10,15-17H2,5H3
InChI Key:
FCQKIYNZMUDSGY-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C(C1(CC#C)C(=O)N(CC#C)C(=O)N(C1=O)CC#C)CC=C
Properties
Complexity:
813
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
402.158g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
402.45g/mol
Monoisotopic Mass:
402.158g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
66.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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